Accuracy

caso4.2h2or   2778 CaSO4.(H2O)2 (Geo)

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    #  Species Formula
  2768 Ca(II)O10 (DUJJOH)C16H32N2O12Ca
  2769 Ca(II)O8 (CAARAB) (Geo)C10H20O14Ca
  2770 Calcium monofluoride (Geo)FCa
  2771 Calcium monofluorideFCa
  2772 Ca(++)(H2O)5.FH10O5FCa
  2773 Ca(++)(H2O)5.F (Geo)H10O5FCa
  2774 Calcium difluoride (Geo)F2Ca
  2775 Calcium difluorideF2Ca
  2776 Calcium sulfideSCa
  2777 Calcium sulfide (Geo)SCa
  2778 CaSO4.(H2O)2 (Geo) H4O6SCa
  2779 Ca(++)(H2S)2H4S2Ca
  2780 Ca(++)(H2S)2 (Geo)H4S2Ca
  2781 Ca(II)N6O (BUKZUC) (Geo)C22H18N6OS2Ca
  2782 Ca(II)N6O (BUKZUC)C22H18N6OS2Ca
  2783 Calcium monochloride (Geo)ClCa
  2784 Calcium monochlorideClCa
  2785 Calcium hydroxide fluorideHOClCa
  2786 Ca(++)(H2O)5.ClH10O5ClCa
  2787 Ca(++)(H2O)5.Cl (Geo)H10O5ClCa
  2788 Calcium dichloride (Geo)Cl2Ca


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
CaSO4.(H2O)2
 <> <Ca-S> GR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.43731815 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.59149600 +1   93.1010599 +1    0.0000000 +0     1     2     0
  O     1.51248385 +1   84.5127523 +1 -172.2030895 +1     3     1     2
  O     1.58174526 +1   51.9740493 +1 -111.6712174 +1     3     1     4
  O     1.58523078 +1   51.8934251 +1 -134.9512173 +1     3     1     5
  O     2.22460736 +1  179.9967762 +1  179.3892840 +1     1     2     3
  H     0.97520772 +1  105.5830626 +1  -65.8313494 +1     2     1     3
  H     0.99145538 +1   99.7700836 +1  107.5433753 +1     2     1     8
  O     1.44174196 +1  115.8109402 +1 -157.2215815 +1     3     6     1
  H     1.07245877 +1  101.6544027 +1  171.5964077 +1     7     1     2
  H     0.95710393 +1  130.0640930 +1  118.3047009 +1     7     1    11